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PUBCHEM-ZINC05376201

 MMsINC code: MMs03250426
Type: Ionized
Formula: C8H18NO3+
SMILES:   O1CC[NH+](CC1)CCOCCO
InChI:   InChI=1/C8H17NO3/c10-4-8-12-7-3-9-1-5-11-6-2-9/h10H,1-8H2/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.1043 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.236 g/mol  logS: 0.30438  SlogP: -2.0896  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.234702  Sterimol/B1: 2.7154  Sterimol/B2: 3.61116  Sterimol/B3: 4.01994
  Sterimol/B4: 4.88916  Sterimol/L: 11.004 
 
 Surface and Volume Properties
  Accessible surface: 394.341  Positive charged surface: 354.763  Negative charged surface: 39.5775  Volume: 182.125
  Hydrophobic surface: 317.342  Hydrophilic surface: 76.999
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs03250425
PUBCHEM-ZINC05376201